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Complete projector functions for the projector augmented wave (PAW) method of electronic structure calculations,

N. A. W. Holzwarth, G. E. Matthews, A. R. Tackett, and R. B. Dunning, Phys. Rev. B 57, 11827-11830 (1998)

The Projector Augmented Wave (PAW) method for electronic structure calculations developed by Blochl [Phys. Rev. B 50, 17953 (1994)] has been very successfully used for density function studies. It has the numerical advantages of pseudopotential techniques while retaining the physics of all-electron formalisms. In the present paper, we describe a new method, based on the use of a complete set of functions, for generating the set of atom-centered projector and basis functions that are needed for the PAW method. Preliminary results indicate that this "complete function projector" scheme can be easily used to enhance the efficiency of the PAW algorithm for a wide variety of materials throughout the periodic table.

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